ACCESSION: MSBNK-LCSB-LU077005
RECORD_TITLE: 3-Hydroxy-4-butyrophenetidide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 770
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7483
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7481
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Hydroxy-4-butyrophenetidide
CH$NAME: Bucetin
CH$NAME: N-(4-ethoxyphenyl)-3-hydroxybutanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO₃
CH$EXACT_MASS: 223.1208
CH$SMILES: CCOC1=CC=C(NC(=O)CC(C)O)C=C1
CH$IUPAC: InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)
CH$LINK: CAS 1083-57-4
CH$LINK: CHEBI 31311
CH$LINK: KEGG D01116
CH$LINK: PUBCHEM CID:14130
CH$LINK: INCHIKEY LIAWQASKBFCRNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13507

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.383 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1281
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10435421.1875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0a4i-0900000000-3ec36874c8d342b42198
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.26
  53.0387 C4H5+ 1 53.0386 1.95
  65.0386 C5H5+ 1 65.0386 -0.06
  68.0131 C3H2NO+ 1 68.0131 -0.55
  69.0334 C4H5O+ 1 69.0335 -0.68
  80.0495 C5H6N+ 1 80.0495 0.16
  81.0335 C5H5O+ 1 81.0335 0.3
  82.0651 C5H8N+ 1 82.0651 -0.44
  91.0542 C7H7+ 1 91.0542 -0.16
  92.0495 C6H6N+ 1 92.0495 0.24
  93.0336 C6H5O+ 1 93.0335 1.15
  93.0574 C6H7N+ 1 93.0573 1.5
  107.0493 C7H7O+ 1 107.0491 1.02
  108.0444 C6H6NO+ 1 108.0444 0.16
  109.0522 C6H7NO+ 1 109.0522 -0.23
  110.0601 C6H8NO+ 1 110.06 0.09
  111.0441 C6H7O2+ 1 111.0441 0.32
  136.0758 C8H10NO+ 1 136.0757 0.72
  138.0914 C8H12NO+ 1 138.0913 0.65
  164.1071 C10H14NO+ 1 164.107 0.65
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0023 6048.3 1
  53.0387 15420 2
  65.0386 40666 6
  68.0131 19413.5 3
  69.0334 63406.1 10
  80.0495 55963.3 9
  81.0335 357731.4 60
  82.0651 12685.4 2
  91.0542 15228.6 2
  92.0495 37628.1 6
  93.0336 20395.2 3
  93.0574 14421.3 2
  107.0493 18182.9 3
  108.0444 5942962 999
  109.0522 48461.7 8
  110.0601 290563 48
  111.0441 66602.1 11
  136.0758 574237.1 96
  138.0914 141954.4 23
  164.1071 9192.2 1
//